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Oct, 2025;22 (10): e00713.

Flavonoid Profile, Biological Potentials, and In Silico Approaches of Methanol Extracts on AChE: Amaranthus retroflexus L.

Bedrettin Selvi, Güler Durmuş, Mustafa Ceylan, Şuheda Yıldırım, Ümit M Koçyiğit, Ümit Yırtıcı, Volkan Eyüpoğlu
Author Information
  1. Bedrettin Selvi: Department of Biology, Faculty of Arts and Sciences, Tokat Gaziosmanpasa University, Tokat, Türkiye. ORCID
  2. Güler Durmuş: Department of Biology, Faculty of Arts and Sciences, Tokat Gaziosmanpasa University, Tokat, Türkiye.
  3. Mustafa Ceylan: Department of Chemistry, Faculty of Arts and Sciences, Tokat Gaziosmanpasa University, Tokat, Türkiye.
  4. Şuheda Yıldırım: Department of Pharmacognosy, Faculty of Pharmacy, Sivas Cumhuriyet University, Sivas, Türkiye.
  5. Ümit M Koçyiğit: Department of Biochemistry, Faculty of Pharmacy, Sivas Cumhuriyet University, Sivas, Türkiye.
  6. Ümit Yırtıcı: Department of Medical Laboratory, Vocational School of Health Services, Kırıkkale University, Kırıkkale, Türkiye.
  7. Volkan Eyüpoğlu: Department of Chemistry, Cankırı Karatekin University, Çankırı, Türkiye.
PMID: 40472020 DOI: 10.1002/cbdv.202500713

Abstract

This study investigated the flavonoid compounds and their biological activities in methanol extracts obtained from root, stem, leaf, and flower parts of Amaranthus retroflexus L. Flavonoids in the extracts were characterized for the first time by liquid chromatography-highresolution mass spectrometry (LC-HRMS), and a total of eight flavonoid derivatives were identified. The extracts' total antioxidant status (TAS) and total oxidant status (TOS) were determined, and the results were expressed as mM Trolox equivalent/L and µM HO equivalent/L. According to our findings, all extracts showed high antioxidant activity, with a TAS value >2.0, mainly the root extract, which exhibited the highest activity, with a value of 3.632 mM Trolox equivalent/L. In addition, all extracts showed in vitro inhibition of acetylcholinesterase (AChE) enzyme. In DNA protection tests performed by gel electrophoresis, it was observed that the extracts could effectively protect plasmid DNA against oxidative damage. In silico evaluations assessed the binding affinities, dynamic stability, and pharmacokinetic profiles of luteolin-7-rutinoside, rutin, hyperoside, and quercitrin to AChE. ADMET analyses, molecular docking, and MD simulation (100 ns) revealed that luteolin-7-rutinoside and rutin exhibited high binding affinity and stable stability, but all compounds required structure optimization and formulation strategies due to poor absorption and high risk of drug-induced liver injury (DILI).

Keywords

Amaranthus retroflexus L. DNA protective acetylcholinesterase flanovoid in silico

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MeSH Term

Animals
Acetylcholinesterase
Amaranthus
Antioxidants
Cholinesterase Inhibitors
Flavonoids
Methanol
Molecular Docking Simulation
Molecular Structure
Plant Extracts
Plant Leaves
Structure-Activity Relationship
Luteolin

Chemicals

Acetylcholinesterase
Antioxidants
Cholinesterase Inhibitors
Flavonoids
Methanol
Plant Extracts
scolymoside
Luteolin
Journal Article

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